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NCID-ZINC04522752

 MMsINC code: MMs02389405
Type: Neutral
Formula: C14H9NO3S
SMILES:   Sc1cc(O)c2c(c1N)C(=O)c1c(cccc1)C2=O
InChI:   InChI=1/C14H9NO3S/c15-12-9(19)5-8(16)10-11(12)14(18)7-4-2-1-3-6(7)13(10)17/h1-5,16,19H,15H2

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Potential Energy
Epot(MMFF94)=154.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.296 g/mol  logS: -4.26191  SlogP: 2.0385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00365275  Sterimol/B1: 2.14938  Sterimol/B2: 2.22408  Sterimol/B3: 4.53882
  Sterimol/B4: 4.70008  Sterimol/L: 13.8132 
 
 Surface and Volume Properties
  Accessible surface: 436.533  Positive charged surface: 227.857  Negative charged surface: 208.676  Volume: 230
  Hydrophobic surface: 236.312  Hydrophilic surface: 200.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.